4-[2-[3-(3,4-dimethoxyphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl]ethoxy]benzonitrile

C23H27N3O5S — CID 22235625

IUPAC4-[2-[3-(3,4-dimethoxyphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl]ethoxy]benzonitrile
SMILESCOc1ccc(S(=O)(=O)N2CC3CCC(C2)N3CCOc2ccc(C#N)cc2)cc1OC
InChIInChI=1S/C23H27N3O5S/c1-29-22-10-9-21(13-23(22)30-2)32(27,28)25-15-18-5-6-19(16-25)26(18)11-12-31-20-7-3-17(14-24)4-8-20/h3-4,7-10,13,18-19H,5-6,11-12,15-16H2,1-2H3
InChIKeyRLXUQEIDEWKREA-UHFFFAOYSA-N
MW457.55 g/mol
LogP2.49
Rot. Bonds8

About 4-[2-[3-(3,4-dimethoxyphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl]ethoxy]benzonitrile

4-[2-[3-(3,4-dimethoxyphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl]ethoxy]benzonitrile (PubChem CID 22235625) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is 4-[2-[3-(3,4-dimethoxyphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl]ethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-[3-(3,4-dimethoxyphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl]ethoxy]benzonitrile
PubChem CID22235625
Molecular FormulaC23H27N3O5S
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC Name4-[2-[3-(3,4-dimethoxyphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl]ethoxy]benzonitrile
SMILESCOc1ccc(S(=O)(=O)N2CC3CCC(C2)N3CCOc2ccc(C#N)cc2)cc1OC
InChIInChI=1S/C23H27N3O5S/c1-29-22-10-9-21(13-23(22)30-2)32(27,28)25-15-18-5-6-19(16-25)26(18)11-12-31-20-7-3-17(14-24)4-8-20/h3-4,7-10,13,18-19H,5-6,11-12,15-16H2,1-2H3
InChIKeyRLXUQEIDEWKREA-UHFFFAOYSA-N
XLogP2.49
TPSA92.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[2-[3-(3,4-dimethoxyphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl]ethoxy]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-cyanophenoxy)-[1-[3-(3,4-dimethoxyphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-yl]carbamic acid
CID 87919432
4-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile
CID 26667752
4-(3,4-dimethoxyphenyl)sulfonyl-1-(3-methoxypropyl)-2,6-dimethylpiperazine
CID 110602206
N-[3-[3-(4-cyanophenoxy)-2-hydroxypropyl]-3-azabicyclo[3.2.1]octan-8-yl]-3,4-dimethoxy-N-methylbenzenesulfonamide
CID 18540923
1-(3,4-dimethoxyphenyl)sulfonyl-4-[2-(4-fluorophenoxy)ethyl]piperazin-4-ium
CID 9435660
4-[[2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]amino]benzonitrile
CID 55409593
N-butyl-8-[2-(4-cyanophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
CID 22235678
(3aS,6aR)-5-(3,4-dimethoxyphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120665492
1-(3,4-dimethoxyphenyl)sulfonyl-4-(2-methylpropyl)piperidine
CID 171593389
1-(3,4-dimethoxyphenyl)sulfonyl-4-(3-methylbutyl)piperazine
CID 51260705
3-[[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 9435691
(3S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-ol
CID 79031397

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(3,4-dimethoxyphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl]ethoxy]benzonitrile?
The IUPAC name of 4-[2-[3-(3,4-dimethoxyphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl]ethoxy]benzonitrile (CID 22235625) is 4-[2-[3-(3,4-dimethoxyphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl]ethoxy]benzonitrile.
What is the SMILES notation for 4-[2-[3-(3,4-dimethoxyphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl]ethoxy]benzonitrile?
The canonical SMILES for 4-[2-[3-(3,4-dimethoxyphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl]ethoxy]benzonitrile is COc1ccc(S(=O)(=O)N2CC3CCC(C2)N3CCOc2ccc(C#N)cc2)cc1OC.
What is the InChIKey of 4-[2-[3-(3,4-dimethoxyphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl]ethoxy]benzonitrile?
The InChIKey is RLXUQEIDEWKREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-29-22-10-9-21(13-23(22)30-2)32(27,28)25-15-18-5-6-19(16-25)26(18)11-12-31-20-7-3-17(14-24)4-8-20/h3-4,7-10,13,18-19H,5-6,11-12,15-16H2,1-2H3.
What are the key properties of 4-[2-[3-(3,4-dimethoxyphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl]ethoxy]benzonitrile?
4-[2-[3-(3,4-dimethoxyphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl]ethoxy]benzonitrile has a molecular weight of 457.55 g/mol, XLogP of 2.49, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(3,4-dimethoxyphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl]ethoxy]benzonitrile is sourced from PubChem (CID 22235625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).